Document Type : Original Article
Authors
1
Department of Physics, College of Science, University of Raparin, Sulaymaniyah 46012, Iraq.
2
Department of Chemistry, College of Science, University of Raparin, Sulaymaniyah 46012, Iraq.
3
Department of Pharmacy, College of Pharmacy, Knowledge University, Erbil 44001, Iraq
Abstract
Sulfathiazole molecules possess distinct optoelectronic characteristics, altered band edges, robust electron affinity, and efficient charge transfer abilities. These unique features make them promising for diverse applications, including polymer solar cells, photovoltaic systems, photocatalytic processes, photodynamic therapy, electrocatalysis, environmental remediation, and the delivery of drugs and genes, as well as in analytical chemistry and thermosetting polymers. Additionally, sulfonamide-based compounds are known for their diverse functionalities, including antibacterial, antitubercular, antiviral, insulin release induction, anti-inflammatory, anticancer, and antifungal properties. In this study, 4-((4-(dimethylamine) benzylidene) amino)-N-(thiazol-2-yl) benzenesulfonamide was synthesized and characterized using various analytical techniques, including 13C-NMR, 1H-NMR, FTIR, and UV-visible spectroscopy. The investigation of its physical properties aimed to identify potential applications based on its inherent qualities, focusing on its bandgap energy. Wide bandgap materials, like the one studied here, have diverse utility in applications, including solar cells, transistors, and photovoltaics. To gain insights into the molecule's behavior, we performed molecular geometric optimizations, assessed HOMO-LUMO characteristics, and explored molecular electrostatic potential (MEP) using a density functional theory (DFT) approach. Our calculations employed the B3LYP functional with the 6-311++G(d,p) basis set.
Keywords
Subjects
Passer Journal of Basic and Applied Sciences